1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene

C36H42 — CID 58058339

IUPAC1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene
SMILES[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C36H42/c1-34(2,3)31-16-10-25(11-17-31)28-22-29(26-12-18-32(19-13-26)35(4,5)6)24-30(23-28)27-14-20-33(21-15-27)36(7,8)9/h10-24H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
InChIKeyRODGPHCVVIYSDD-JEUNIZAVSA-N
MW489.82 g/mol
LogP10.58
Rot. Bonds3

About 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene

1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene (PubChem CID 58058339) has the molecular formula C36H42 and a molecular weight of 489.82 g/mol. Its IUPAC name is 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene.

Molecular Properties

Compound Name1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene
PubChem CID58058339
Molecular FormulaC36H42
Molecular Weight489.82 g/mol
Exact Mass489.42
IUPAC Name1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene
SMILES[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1[2H]
InChIInChI=1S/C36H42/c1-34(2,3)31-16-10-25(11-17-31)28-22-29(26-12-18-32(19-13-26)35(4,5)6)24-30(23-28)27-14-20-33(21-15-27)36(7,8)9/h10-24H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D
InChIKeyRODGPHCVVIYSDD-JEUNIZAVSA-N
XLogP10.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.82
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene?
The IUPAC name of 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene (CID 58058339) is 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene.
What is the SMILES notation for 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene?
The canonical SMILES for 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c(-c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c1[2H].
What is the InChIKey of 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene?
The InChIKey is RODGPHCVVIYSDD-JEUNIZAVSA-N. The full InChI is InChI=1S/C36H42/c1-34(2,3)31-16-10-25(11-17-31)28-22-29(26-12-18-32(19-13-26)35(4,5)6)24-30(23-28)27-14-20-33(21-15-27)36(7,8)9/h10-24H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D.
What are the key properties of 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene?
1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene has a molecular weight of 489.82 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,4,6-trideuteriobenzene is sourced from PubChem (CID 58058339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).